tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate

C14H23NO4 — CID 114239153

IUPACtert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1(O)CC(=O)N2CCCC21
InChIInChI=1S/C14H23NO4/c1-9(12(17)19-13(2,3)4)14(18)8-11(16)15-7-5-6-10(14)15/h9-10,18H,5-8H2,1-4H3
InChIKeyBJTJKCYUKPBEDH-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.09
Rot. Bonds2

About tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate

tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate (PubChem CID 114239153) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate
PubChem CID114239153
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C1(O)CC(=O)N2CCCC21
InChIInChI=1S/C14H23NO4/c1-9(12(17)19-13(2,3)4)14(18)8-11(16)15-7-5-6-10(14)15/h9-10,18H,5-8H2,1-4H3
InChIKeyBJTJKCYUKPBEDH-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[(2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843448
dimethyl 2-[(2S,8R)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843449
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872224
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
methyl (3S,6R,7R,7aS)-3-tert-butyl-7-hydroxy-6-(3-hydroxypropyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 45258410
Ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)acetate
CID 82855760
Methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanoate
CID 82855878
Ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
CID 82855879
Methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
CID 82856006
Diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate
CID 82856130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate (CID 114239153) is tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate is CC(C(=O)OC(C)(C)C)C1(O)CC(=O)N2CCCC21.
What is the InChIKey of tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate?
The InChIKey is BJTJKCYUKPBEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9(12(17)19-13(2,3)4)14(18)8-11(16)15-7-5-6-10(14)15/h9-10,18H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate?
tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate has a molecular weight of 269.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate is sourced from PubChem (CID 114239153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).